(3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

C14H16ClF3N2O — CID 11493483

IUPAC(3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc2c(c(C(F)(F)F)c1)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIInChI=1S/C14H15F3N2O.ClH/c1-2-7-3-8-9-5-18-6-11(9)19-13(20)12(8)10(4-7)14(15,16)17;/h3-4,9,11,18H,2,5-6H2,1H3,(H,19,20);1H/t9-,11+;/m1./s1
InChIKeyLJYMJLUSCQDYLK-XQKZEKTMSA-N
MW320.74 g/mol
LogP2.49
Rot. Bonds1

About (3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride

(3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 11493483) has the molecular formula C14H16ClF3N2O and a molecular weight of 320.74 g/mol. Its IUPAC name is (3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name(3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
PubChem CID11493483
Molecular FormulaC14H16ClF3N2O
Molecular Weight320.74 g/mol
Exact Mass320.09
IUPAC Name(3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride
SMILESCCc1cc2c(c(C(F)(F)F)c1)C(=O)N[C@H]1CNC[C@H]21.Cl
InChIInChI=1S/C14H15F3N2O.ClH/c1-2-7-3-8-9-5-18-6-11(9)19-13(20)12(8)10(4-7)14(15,16)17;/h3-4,9,11,18H,2,5-6H2,1H3,(H,19,20);1H/t9-,11+;/m1./s1
InChIKeyLJYMJLUSCQDYLK-XQKZEKTMSA-N
XLogP2.49
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,9bS)-6-(Trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[3,4-c]isoquinolin-5(9bH)-one hydrochloride
CID 11694999
N-ethyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216680
N-methyl-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25216683
(11aR)-8-methyl-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 11151653
(R)-9-propyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11163458
(R)-9-isopropyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11175045
(R)-8 trifluoromethyl-1,2,3,4,11,11a-hexahydro-pyrazino[1,2-b]isoquinolin-6-one
CID 11176570
(3R,10bR)-3-methyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11185858
(R)-9-butyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino-[2,1-a]isoindol-6(2H)-one
CID 11187156
(R)-9-cyclopropyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11209786
(R)-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11221167
(R)-9-(1-methylcyclopropyl)-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one
CID 11233293

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of (3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride (CID 11493483) is (3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for (3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for (3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is CCc1cc2c(c(C(F)(F)F)c1)C(=O)N[C@H]1CNC[C@H]21.Cl.
What is the InChIKey of (3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is LJYMJLUSCQDYLK-XQKZEKTMSA-N. The full InChI is InChI=1S/C14H15F3N2O.ClH/c1-2-7-3-8-9-5-18-6-11(9)19-13(20)12(8)10(4-7)14(15,16)17;/h3-4,9,11,18H,2,5-6H2,1H3,(H,19,20);1H/t9-,11+;/m1./s1.
What are the key properties of (3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride?
(3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 320.74 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-8-ethyl-6-(trifluoromethyl)-1,2,3,3a,4,9b-hexahydropyrrolo[3,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 11493483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).